(3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C11H18O3 — CID 89392943

IUPAC(3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCCCC1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H18O3/c1-4-5-7-6-8-10(9(7)12)14-11(2,3)13-8/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m1/s1
InChIKeyXEOIEOHOTUZUNT-JDOFKEMOSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds2

About (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 89392943) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID89392943
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCCCC1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H18O3/c1-4-5-7-6-8-10(9(7)12)14-11(2,3)13-8/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m1/s1
InChIKeyXEOIEOHOTUZUNT-JDOFKEMOSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 89392943) is (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CCCC1C[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is XEOIEOHOTUZUNT-JDOFKEMOSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-7-6-8-10(9(7)12)14-11(2,3)13-8/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m1/s1.
What are the key properties of (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 198.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 89392943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).